2-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-[4-(4-prop-2-enoyloxycyclohexyl)cyclohexyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate

C38H46O8 — CID 146668879

About 2-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-[4-(4-prop-2-enoyloxycyclohexyl)cyclohexyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate

2-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-[4-(4-prop-2-enoyloxycyclohexyl)cyclohexyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate (PubChem CID 146668879) has the molecular formula C38H46O8 and a molecular weight of 630.78 g/mol. Its IUPAC name is 2-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-[4-(4-prop-2-enoyloxycyclohexyl)cyclohexyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate.

Molecular Properties

• Compound Name: 2-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-[4-(4-prop-2-enoyloxycyclohexyl)cyclohexyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate
• PubChem CID: 146668879
• Molecular Formula: C38H46O8
• Molecular Weight: 630.78 g/mol
• Exact Mass: 630.32
• IUPAC Name: 2-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-[4-(4-prop-2-enoyloxycyclohexyl)cyclohexyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate
• SMILES: C=CC(=O)OC1CCC(C2CCC(c3cc(-c4ccc(OC(=O)C(=C)C)cc4)ccc3OCCOC(=O)C(=C)COC)CC2)CC1
• InChI: InChI=1S/C38H46O8/c1-6-36(39)45-32-16-11-28(12-17-32)27-7-9-30(10-8-27)34-23-31(29-13-18-33(19-14-29)46-37(40)25(2)3)15-20-35(34)43-21-22-44-38(41)26(4)24-42-5/h6,13-15,18-20,23,27-28,30,32H,1-2,4,7-12,16-17,21-22,24H2,3,5H3
• InChIKey: FBFDRCDYMOOCQZ-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.78
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-[4-(4-prop-2-enoyloxycyclohexyl)cyclohexyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate?

The IUPAC name of 2-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-[4-(4-prop-2-enoyloxycyclohexyl)cyclohexyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate (CID 146668879) is 2-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-[4-(4-prop-2-enoyloxycyclohexyl)cyclohexyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate.

What is the SMILES notation for 2-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-[4-(4-prop-2-enoyloxycyclohexyl)cyclohexyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate?

The canonical SMILES for 2-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-[4-(4-prop-2-enoyloxycyclohexyl)cyclohexyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate is C=CC(=O)OC1CCC(C2CCC(c3cc(-c4ccc(OC(=O)C(=C)C)cc4)ccc3OCCOC(=O)C(=C)COC)CC2)CC1.

What is the InChIKey of 2-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-[4-(4-prop-2-enoyloxycyclohexyl)cyclohexyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate?

The InChIKey is FBFDRCDYMOOCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46O8/c1-6-36(39)45-32-16-11-28(12-17-32)27-7-9-30(10-8-27)34-23-31(29-13-18-33(19-14-29)46-37(40)25(2)3)15-20-35(34)43-21-22-44-38(41)26(4)24-42-5/h6,13-15,18-20,23,27-28,30,32H,1-2,4,7-12,16-17,21-22,24H2,3,5H3.

What are the key properties of 2-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-[4-(4-prop-2-enoyloxycyclohexyl)cyclohexyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate?

2-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-[4-(4-prop-2-enoyloxycyclohexyl)cyclohexyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate has a molecular weight of 630.78 g/mol, XLogP of 7.52, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-[4-(4-prop-2-enoyloxycyclohexyl)cyclohexyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate is sourced from PubChem (CID 146668879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).